Compound Detail

CHEMBL4780304

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COc1c(F)c2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4780304
Phase	Preclinical
Structure Type	MOL
InChI Key	PXNZGGAWUSBFAR-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

433.5

MW (Da)

3.72

ALogP

HBA

HBD

73.9

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	8.0	8.0	10.0	1
A549 CHEMBL392	IC50	7.96	7.96	11.0	1
LoVo CHEMBL614721	IC50	7.68	7.68	21.0	1
BALB/3T3 CHEMBL613876	IC50	6.94	6.94	114.0	1
Unchecked CHEMBL612545	IC50	6.4	6.4	398.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	10.0	nM	8.0	Antiproliferative activity against human MCF7 cells incubated for 72 hrs by sulf...	32432867
A549	IC50	=	11.0	nM	7.96	Antiproliferative activity against human A549 cells incubated for 72 hrs by sulf...	32432867
LoVo	IC50	=	21.0	nM	7.68	Antiproliferative activity against human LoVo cells incubated for 72 hrs by sulf...	32432867
BALB/3T3	IC50	=	114.0	nM	6.94	Cytotoxicity against mouse BALB/3T3 cells incubated for 72 hrs by sulforhodamine...	32432867
Unchecked	IC50	=	398.0	nM	6.4	Antiproliferative activity against human LoVo/DX cells incubated for 72 hrs by s...	32432867

PubMed	DOI	Target Context	# Activities
32432867	10.1021/acs.jmedchem.0c00222	A549	1
32432867	10.1021/acs.jmedchem.0c00222	MCF7	1
32432867	10.1021/acs.jmedchem.0c00222	LoVo	1
32432867	10.1021/acs.jmedchem.0c00222	Unchecked	1
32432867	10.1021/acs.jmedchem.0c00222	BALB/3T3	1

Data from ChEMBL 36 via Core Engine